[Pw_forum] about phonon calculation
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Wed Sep 14 12:02:49 CEST 2005
Hi Jason,
Please be patient and do not spam.
Your problem, more likely is connected to q-points you
used. More precisely, based on information you
provided I could not reproduce the same q-points.
As example, your particular q-point for which you have
got the error is
q= 0.00000000 0.25255080 0.00000000
But I have q= 0.0000000 0.2525571 0.0000000 using
both pw.x and kpoints.x. There is a difference for
other q-points, too.
I do not think that the difference is due to the use
of different compilers/CPU/OS.
So, please check your q-points. By the way, you can
reduce eps in q2r.f90 down to 1.0d-6, recompile tools
and look what happens.
Bests,
Eyvaz.
--- sun jason <
--- sun jason <jasonsun98 at hotmail.com> wrote:
> Dear all,
>
> I encounter a problem when I calculate the phonon
> frequency of an
> orthorhombic lattice, I use 4*4*4 to test, the
> scf,nscf and phonon
> calculations are ok
> but when q2r.x begin to run, it crashed, and said "q
> not allow..."
>
> what's wrong? any suggestions would be appreciated.
>
> the lattice of my system is like this:
>
> --------------------------------
> &SYSTEM
> ibrav = 8,
> A = 2.5383,
> B = 2.5126 ,
> C = 3.6069 ,
> cosAB = 0 ,
> cosAC = 0 ,
> cosBC = 0 ,
>
> /
> K_POINTS AUTOMATIC
> 4 4 4 0 0 0
> ------------------------------
>
> I used k-points of a (444) uniform grid of the
> primertive orthorhombic
> lattice to test
>
> qpoints="0.2500000,0.0000000,0.0000000\
> 0.5000000,0.0000000,0.0000000\
> 0.0000000,0.2525508,0.0000000\
> 0.2500000,0.2525508,0.0000000\
> 0.5000000,0.2525508,0.0000000\
> 0.0000000,0.5051015,0.0000000\
> 0.2500000,0.5051015,0.0000000\
> 0.5000000,0.5051015,0.0000000\
> 0.0000000,0.0000000,0.1759324\
> 0.2500000,0.0000000,0.1759324\
> 0.5000000,0.0000000,0.1759324\
> 0.0000000,0.2525508,0.1759324\
> 0.2500000,0.2525508,0.1759324\
> 0.5000000,0.2525508,0.1759324\
> 0.0000000,0.5051015,0.1759324\
> 0.2500000,0.5051015,0.1759324\
> 0.5000000,0.5051015,0.1759324\
> 0.0000000,0.0000000,0.3518649\
> 0.2500000,0.0000000,0.3518649\
> 0.5000000,0.0000000,0.3518649\
> 0.0000000,0.2525508,0.3518649\
> 0.2500000,0.2525508,0.3518649\
> 0.5000000,0.2525508,0.3518649\
> 0.0000000,0.5051015,0.3518649\
> 0.2500000,0.5051015,0.3518649\
> 0.5000000,0.5051015,0.3518649"
>
>
> cat > q2r.in <<EOF
> &input
> nr1=4, nr2=4, nr3=4, zasr=.true.,
> fild='test444.fc'
> /
> 27
> test.dynG
> dyn.0.2500000,0.0000000,0.0000000
> dyn.0.5000000,0.0000000,0.0000000
> dyn.0.0000000,0.2525508,0.0000000
> dyn.0.2500000,0.2525508,0.0000000
> dyn.0.5000000,0.2525508,0.0000000
> dyn.0.0000000,0.5051015,0.0000000
> dyn.0.2500000,0.5051015,0.0000000
> dyn.0.5000000,0.5051015,0.0000000
> dyn.0.0000000,0.0000000,0.1759324
> dyn.0.2500000,0.0000000,0.1759324
> dyn.0.5000000,0.0000000,0.1759324
> dyn.0.0000000,0.2525508,0.1759324
> dyn.0.2500000,0.2525508,0.1759324
> dyn.0.5000000,0.2525508,0.1759324
> dyn.0.0000000,0.5051015,0.1759324
> dyn.0.2500000,0.5051015,0.1759324
> dyn.0.5000000,0.5051015,0.1759324
> dyn.0.0000000,0.0000000,0.3518649
> dyn.0.2500000,0.0000000,0.3518649
> dyn.0.5000000,0.0000000,0.3518649
> dyn.0.0000000,0.2525508,0.3518649
> dyn.0.2500000,0.2525508,0.3518649
> dyn.0.5000000,0.2525508,0.3518649
> dyn.0.0000000,0.5051015,0.3518649
> dyn.0.2500000,0.5051015,0.3518649
> dyn.0.5000000,0.5051015,0.3518649
> EOF
>
> $ECHO " transforming C(q) => C(R)...\c"
> $Q2R_COMMAND < q2r.in > q2r.out
> $ECHO " done"
>
> and the output file of q2r.x is like this:
> ----------
> reading dyn.mat. from file
> test.dynG
>
>
>
> macroscopic fields = T
> 6.77491 0.00000 0.00000
> 0.00000 5.88300 0.00000
> 0.00000 0.00000 5.92033
> na= 1
> 1.05118 0.00000 0.00000
> 0.00000 1.32053 0.00000
> 0.00000 0.00000 1.56316
> na= 2
> 1.76349 0.00000 0.00000
> 0.00000 0.84508 0.00000
> 0.00000 0.00000 1.18992
> na= 3
> -1.88952 0.00000 0.00000
> 0.00000 -1.55326 0.00000
> 0.00000 0.00000 -1.58880
> na= 4
> -1.63859 0.00000 0.00000
> 0.00000 -1.20512 0.00000
> 0.00000 0.00000 -1.21948
> nqs= 1
> q= 0.00000000 0.00000000 0.00000000
> reading dyn.mat. from file
> dyn.0.2500000,0.0000000,0.0000000
>
>
>
> nqs= 2
> q= 0.25000000 0.00000000 0.00000000
> q= -0.25000000 0.00000000 0.00000000
> reading dyn.mat. from file
> dyn.0.5000000,0.0000000,0.0000000
>
>
>
> nqs= 1
> q= 0.50000000 0.00000000 0.00000000
> reading dyn.mat. from file
> dyn.0.0000000,0.2525508,0.0000000
>
>
>
> nqs= 2
> q= 0.00000000 0.25255080 0.00000000
>
>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> from init : error # 1
> q not allowed
>
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> stopping ...
> -------------------------------------------
>
>
> best regards,
> ==============================================
> Jian Sun
> Physics Dept. of Nanjing University
> National Lab. of Solid State Microstructures
> 22 Hankou Road, Gulou District
> Nanjing, Jiangsu Province
> 210093
> China
> ==============================================
>
>
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> Pw_forum at pwscf.org
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>
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